# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:47:15 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7VM  7VM  N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide  ligand  68  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7VM
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7VM  C4   C  CH2   0  -0.435  -4.5014   0.5979  -1.5514
 7VM  C5   C  CH1   0  -0.329  -3.0248   0.4449  -1.9398
 7VM  C6   C  CR6   0   0.300  -2.2637   1.7094  -1.6414
 7VM  N1   N  NT    0  -0.406  -4.6957  -1.8731  -1.1856
 7VM  C7   C  CR16  0  -0.074  -1.4343   3.6893  -2.4264
 7VM  C8   C  CR16  0  -0.379  -0.9621   4.0658  -1.1797
 7VM  N2   N  N     0  -0.427  -2.0649   2.5450  -2.6599
 7VM  C9   C  CR6   0   0.245  -1.1605   3.2032  -0.1085
 7VM  C10  C  CH2   0  -0.430  -0.6173   3.5152   1.2621
 7VM  C11  C  CH3   0  -0.535   1.8221   3.6502   0.9409
 7VM  C12  C  C     0   0.525   0.7660   1.6673   1.9925
 7VM  N3   N  NT    0  -0.436   0.6890   2.8992   1.4466
 7VM  C13  C  CR6   0  -0.051   2.0859   0.9625   1.9398
 7VM  C14  C  CR16  0  -0.285   2.6339   0.4582   3.1136
 7VM  C15  C  CR16  0  -0.239   3.8161  -0.2652   3.0597
 7VM  O1   O  O     0  -0.483  -0.1897   1.1044   2.5097
 7VM  C24  C  CR16  0  -0.336   2.6956   0.7039   0.7174
 7VM  C17  C  CR6   0   0.357   3.8676  -0.0371   0.6762
 7VM  O    O  O2    0  -0.510   4.4501  -0.2041  -0.5456
 7VM  C18  C  CR6   0   0.337   5.0409  -1.3956  -0.8688
 7VM  C23  C  CR16  0  -0.330   6.2329  -1.3401  -1.5777
 7VM  C22  C  CR16  0  -0.248   6.8407  -2.5195  -1.9843
 7VM  C21  C  CR16  0  -0.265   6.2705  -3.7475  -1.6764
 7VM  C20  C  CR16  0  -0.248   5.0781  -3.7888  -0.9654
 7VM  C19  C  CR16  0  -0.317   4.4541  -2.6173  -0.5603
 7VM  C16  C  CR16  0  -0.318   4.4406  -0.5191   1.8474
 7VM  C25  C  CR16  0  -0.388  -1.8308   2.0121  -0.3532
 7VM  C3   C  CH2   0  -0.328  -5.2729  -0.6953  -1.8169
 7VM  C26  C  CH2   0  -0.434  -2.4375  -0.8071  -1.2842
 7VM  C27  C  CH2   0  -0.327  -3.3091  -2.0237  -1.5936
 7VM  C2   C  CH2   0  -0.298  -4.8835  -1.9257   0.2549
 7VM  C1   C  CH2   0  -0.265  -6.2957  -2.3492   0.6355
 7VM  N    N  NH1   0  -0.595  -6.4419  -2.3737   2.0774
 7VM  C    C  CH3   0  -0.515  -7.7547  -2.8173   2.4979
 7VM  H1   H  HCH2  0   0.226  -4.5807   0.8814  -0.4968
 7VM  H2   H  HCH2  0   0.241  -4.9543   1.4127  -2.1222
 7VM  H3   H  HCH1  0   0.237  -2.9805   0.3056  -3.0261
 7VM  H5   H  HCR6  0   0.259  -1.2939   4.3448  -3.2791
 7VM  H6   H  HCR6  0   0.264  -0.4547   5.0140  -1.0538
 7VM  H7   H  HCH2  0   0.278  -0.5050   4.5930   1.3869
 7VM  H8   H  HCH2  0   0.285  -1.2988   3.1666   2.0351
 7VM  H9   H  HCH3  0   0.246   1.9127   3.5848  -0.1451
 7VM  H10  H  HCH3  0   0.260   1.6933   4.6991   1.2057
 7VM  H11  H  HCH3  0   0.272   2.7513   3.3088   1.3860
 7VM  H12  H  HCR6  0   0.264   2.1526   0.6416   4.0649
 7VM  H13  H  HCR6  0   0.269   4.2611  -0.6374   3.9727
 7VM  H14  H  HCR6  0   0.275   2.2701   1.0732  -0.2085
 7VM  H15  H  HCR6  0   0.270   6.6774  -0.3805  -1.8091
 7VM  H16  H  HCR6  0   0.263   7.7685  -2.4744  -2.5397
 7VM  H17  H  HCR6  0   0.259   6.7511  -4.6659  -1.9861
 7VM  H18  H  HCR6  0   0.264   4.6213  -4.7406  -0.7277
 7VM  H19  H  HCR6  0   0.280   3.5199  -2.6610  -0.0146
 7VM  H20  H  HCR6  0   0.285   5.3642  -1.0833   1.8224
 7VM  H21  H  HCR6  0   0.255  -2.0144   1.3223   0.4606
 7VM  H22  H  HCH2  0   0.240  -6.3103  -0.5795  -1.4986
 7VM  H23  H  HCH2  0   0.229  -5.3022  -0.8735  -2.8977
 7VM  H24  H  HCH2  0   0.241  -1.4199  -0.9805  -1.6440
 7VM  H25  H  HCH2  0   0.222  -2.3673  -0.6819  -0.1998
 7VM  H26  H  HCH2  0   0.240  -2.8940  -2.9156  -1.1187
 7VM  H27  H  HCH2  0   0.227  -3.2926  -2.2078  -2.6740
 7VM  H28  H  HCH2  0   0.232  -4.1906  -2.6655   0.6631
 7VM  H29  H  HCH2  0   0.198  -4.6406  -0.9769   0.7596
 7VM  H30  H  HCH2  0   0.191  -7.0403  -1.6953   0.1532
 7VM  H31  H  HCH2  0   0.216  -6.4764  -3.3563   0.2483
 7VM  H32  H  HNH1  0   0.341  -6.2833  -1.4398   2.4352
 7VM  H34  H  HCH3  0   0.230  -7.8436  -2.7382   3.5815
 7VM  H35  H  HCH3  0   0.191  -8.5854  -2.2536   2.0499
 7VM  H36  H  HCH3  0   0.220  -7.8951  -3.8672   2.2335

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7VM  C    N    single    1.448  0.020  1.448
 7VM  C11  N3   single    1.450  0.020  1.450
 7VM  O1   C12  double    1.224  0.020  1.224
 7VM  N3   C12  single    1.350  0.020  1.350
 7VM  N3   C10  single    1.456  0.020  1.456
 7VM  N    C1   single    1.450  0.020  1.450
 7VM  C12  C13  single    1.497  0.020  1.497
 7VM  C10  C9   single    1.507  0.020  1.507
 7VM  C1   C2   single    1.523  0.020  1.523
 7VM  C4   C3   single    1.529  0.020  1.529
 7VM  C4   C5   single    1.534  0.020  1.534
 7VM  C2   N1   single    1.454  0.020  1.454
 7VM  C9   C25  aromatic  1.389  0.020  1.389
 7VM  C9   C8   aromatic  1.390  0.020  1.390
 7VM  C3   N1   single    1.456  0.020  1.456
 7VM  C14  C13  aromatic  1.390  0.020  1.390
 7VM  C14  C15  aromatic  1.387  0.020  1.387
 7VM  C25  C6   aromatic  1.392  0.020  1.392
 7VM  C13  C24  aromatic  1.390  0.020  1.390
 7VM  C8   C7   aromatic  1.385  0.020  1.385
 7VM  N1   C27  single    1.453  0.020  1.453
 7VM  C6   C5   single    1.506  0.020  1.506
 7VM  C6   N2   aromatic  1.332  0.020  1.332
 7VM  C5   C26  single    1.530  0.020  1.530
 7VM  C7   N2   aromatic  1.327  0.020  1.327
 7VM  C15  C16  aromatic  1.387  0.020  1.387
 7VM  C24  C17  aromatic  1.387  0.020  1.387
 7VM  C26  C27  single    1.528  0.020  1.528
 7VM  C16  C17  aromatic  1.390  0.020  1.390
 7VM  C17  O    single    1.364  0.020  1.364
 7VM  C19  C20  aromatic  1.388  0.020  1.388
 7VM  C19  C18  aromatic  1.390  0.020  1.390
 7VM  O    C18  single    1.369  0.020  1.369
 7VM  C20  C21  aromatic  1.389  0.020  1.389
 7VM  C18  C23  aromatic  1.388  0.020  1.388
 7VM  C21  C22  aromatic  1.389  0.020  1.389
 7VM  C23  C22  aromatic  1.388  0.020  1.388
 7VM  C4   H1   single    0.970  0.020  1.090
 7VM  C4   H2   single    0.970  0.020  1.090
 7VM  C5   H3   single    0.970  0.020  1.090
 7VM  C7   H5   single    0.930  0.020  1.080
 7VM  C8   H6   single    0.930  0.020  1.080
 7VM  C10  H7   single    0.970  0.020  1.090
 7VM  C10  H8   single    0.970  0.020  1.090
 7VM  C11  H9   single    0.970  0.020  1.090
 7VM  C11  H10  single    0.970  0.020  1.090
 7VM  C11  H11  single    0.970  0.020  1.090
 7VM  C14  H12  single    0.930  0.020  1.080
 7VM  C15  H13  single    0.930  0.020  1.080
 7VM  C24  H14  single    0.930  0.020  1.080
 7VM  C23  H15  single    0.930  0.020  1.080
 7VM  C22  H16  single    0.930  0.020  1.080
 7VM  C21  H17  single    0.930  0.020  1.080
 7VM  C20  H18  single    0.930  0.020  1.080
 7VM  C19  H19  single    0.930  0.020  1.080
 7VM  C16  H20  single    0.930  0.020  1.080
 7VM  C25  H21  single    0.930  0.020  1.080
 7VM  C3   H22  single    0.970  0.020  1.090
 7VM  C3   H23  single    0.970  0.020  1.090
 7VM  C26  H24  single    0.970  0.020  1.090
 7VM  C26  H25  single    0.970  0.020  1.090
 7VM  C27  H26  single    0.970  0.020  1.090
 7VM  C27  H27  single    0.970  0.020  1.090
 7VM  C2   H28  single    0.970  0.020  1.090
 7VM  C2   H29  single    0.970  0.020  1.090
 7VM  C1   H30  single    0.970  0.020  1.090
 7VM  C1   H31  single    0.970  0.020  1.090
 7VM  N    H32  single    0.890  0.020  1.040
 7VM  C    H34  single    0.970  0.020  1.090
 7VM  C    H35  single    0.970  0.020  1.090
 7VM  C    H36  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7VM  H2   C4   H1   106.26  3.000
 7VM  H2   C4   C3   109.31  3.000
 7VM  H1   C4   C3   110.47  3.000
 7VM  H2   C4   C5   109.93  3.000
 7VM  H1   C4   C5   109.83  3.000
 7VM  C3   C4   C5   110.93  3.000
 7VM  H3   C5   C26  107.76  3.000
 7VM  H3   C5   C6   106.42  3.000
 7VM  C26  C5   C6   114.09  3.000
 7VM  H3   C5   C4   107.60  3.000
 7VM  C26  C5   C4   110.02  3.000
 7VM  C6   C5   C4   110.65  3.000
 7VM  C25  C6   N2   121.64  3.000
 7VM  N2   C6   C5   116.78  3.000
 7VM  C25  C6   C5   121.54  3.000
 7VM  C2   N1   C27  113.43  3.000
 7VM  C27  N1   C3   109.90  3.000
 7VM  C2   N1   C3   114.07  3.000
 7VM  H5   C7   N2   116.37  3.000
 7VM  H5   C7   C8   119.94  3.000
 7VM  N2   C7   C8   123.68  3.000
 7VM  H6   C8   C9   121.39  3.000
 7VM  H6   C8   C7   120.16  3.000
 7VM  C9   C8   C7   118.45  3.000
 7VM  C7   N2   C6   118.50  3.000
 7VM  C25  C9   C10  120.79  3.000
 7VM  C25  C9   C8   117.75  3.000
 7VM  C10  C9   C8   121.41  3.000
 7VM  H8   C10  H7   107.45  3.000
 7VM  H8   C10  N3   109.65  3.000
 7VM  H7   C10  N3   108.13  3.000
 7VM  H8   C10  C9   110.74  3.000
 7VM  H7   C10  C9   110.23  3.000
 7VM  N3   C10  C9   110.55  3.000
 7VM  H11  C11  H10  107.72  3.000
 7VM  H11  C11  H9   108.54  3.000
 7VM  H10  C11  H9   108.01  3.000
 7VM  H11  C11  N3   111.29  3.000
 7VM  H10  C11  N3   108.75  3.000
 7VM  H9   C11  N3   112.37  3.000
 7VM  O1   C12  C13  119.13  3.000
 7VM  C13  C12  N3   117.76  3.000
 7VM  O1   C12  N3   123.11  3.000
 7VM  C12  N3   C11  124.68  3.000
 7VM  C12  N3   C10  119.25  3.000
 7VM  C11  N3   C10  115.96  3.000
 7VM  C24  C13  C14  120.13  3.000
 7VM  C24  C13  C12  120.34  3.000
 7VM  C14  C13  C12  119.25  3.000
 7VM  H12  C14  C15  120.12  3.000
 7VM  H12  C14  C13  120.37  3.000
 7VM  C15  C14  C13  119.50  3.000
 7VM  H13  C15  C16  119.31  3.000
 7VM  H13  C15  C14  119.82  3.000
 7VM  C16  C15  C14  120.88  3.000
 7VM  H14  C24  C17  119.23  3.000
 7VM  H14  C24  C13  121.04  3.000
 7VM  C17  C24  C13  119.74  3.000
 7VM  C16  C17  O    122.44  3.000
 7VM  O    C17  C24  116.93  3.000
 7VM  C16  C17  C24  120.56  3.000
 7VM  C18  O    C17  120.17  3.000
 7VM  C19  C18  C23  120.74  3.000
 7VM  C23  C18  O    117.16  3.000
 7VM  C19  C18  O    122.04  3.000
 7VM  H15  C23  C22  120.72  3.000
 7VM  H15  C23  C18  119.81  3.000
 7VM  C22  C23  C18  119.46  3.000
 7VM  H16  C22  C21  120.18  3.000
 7VM  H16  C22  C23  119.37  3.000
 7VM  C21  C22  C23  120.45  3.000
 7VM  H17  C21  C20  120.18  3.000
 7VM  H17  C21  C22  120.33  3.000
 7VM  C20  C21  C22  119.50  3.000
 7VM  H18  C20  C19  119.25  3.000
 7VM  H18  C20  C21  120.06  3.000
 7VM  C19  C20  C21  120.69  3.000
 7VM  H19  C19  C20  120.06  3.000
 7VM  H19  C19  C18  120.77  3.000
 7VM  C20  C19  C18  119.17  3.000
 7VM  H20  C16  C17  120.86  3.000
 7VM  H20  C16  C15  119.98  3.000
 7VM  C17  C16  C15  119.17  3.000
 7VM  H21  C25  C9   119.74  3.000
 7VM  H21  C25  C6   120.28  3.000
 7VM  C9   C25  C6   119.98  3.000
 7VM  H23  C3   H22  106.23  3.000
 7VM  H23  C3   N1   107.86  3.000
 7VM  H22  C3   N1   109.65  3.000
 7VM  H23  C3   C4   108.80  3.000
 7VM  H22  C3   C4   109.83  3.000
 7VM  N1   C3   C4   114.14  3.000
 7VM  H25  C26  H24  106.54  3.000
 7VM  H25  C26  C27  109.17  3.000
 7VM  H24  C26  C27  109.76  3.000
 7VM  H25  C26  C5   110.83  3.000
 7VM  H24  C26  C5   110.25  3.000
 7VM  C27  C26  C5   110.22  3.000
 7VM  H27  C27  H26  106.60  3.000
 7VM  H27  C27  C26  108.94  3.000
 7VM  H26  C27  C26  110.19  3.000
 7VM  H27  C27  N1   107.97  3.000
 7VM  H26  C27  N1   108.98  3.000
 7VM  C26  C27  N1   113.88  3.000
 7VM  H29  C2   H28  105.79  3.000
 7VM  H29  C2   C1   109.24  3.000
 7VM  H28  C2   C1   107.85  3.000
 7VM  H29  C2   N1   113.22  3.000
 7VM  H28  C2   N1   108.23  3.000
 7VM  C1   C2   N1   112.18  3.000
 7VM  H31  C1   H30  106.24  3.000
 7VM  H31  C1   N    108.65  3.000
 7VM  H30  C1   N    112.16  3.000
 7VM  H31  C1   C2   108.71  3.000
 7VM  H30  C1   C2   110.63  3.000
 7VM  N    C1   C2   110.30  3.000
 7VM  H32  N    C    108.78  3.000
 7VM  H32  N    C1   108.67  3.000
 7VM  C    N    C1   112.68  3.000
 7VM  H36  C    H35  107.28  3.000
 7VM  H36  C    H34  107.46  3.000
 7VM  H35  C    H34  107.83  3.000
 7VM  H36  C    N    109.93  3.000
 7VM  H35  C    N    114.18  3.000
 7VM  H34  C    N    109.91  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7VM  CONST_01  C8   C9   C25  C6      0.00   0.0  0
 7VM  CONST_02  C8   C7   N2   C6      0.00   0.0  0
 7VM  CONST_03  C25  C9   C8   C7      0.00   0.0  0
 7VM  CONST_04  C25  C6   N2   C7      0.00   0.0  0
 7VM  CONST_05  C9   C25  C6   N2      0.00   0.0  0
 7VM  CONST_06  C9   C8   C7   N2      0.00   0.0  0
 7VM  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 7VM  CONST_08  C16  C17  C24  C13     0.00   0.0  0
 7VM  CONST_09  C17  C24  C13  C14     0.00   0.0  0
 7VM  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 7VM  CONST_11  C24  C13  C14  C15     0.00   0.0  0
 7VM  CONST_12  C24  C17  C16  C15     0.00   0.0  0
 7VM  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 7VM  CONST_14  C21  C22  C23  C18     0.00   0.0  0
 7VM  CONST_15  C20  C19  C18  C23     0.00   0.0  0
 7VM  CONST_16  C20  C21  C22  C23     0.00   0.0  0
 7VM  CONST_17  C19  C20  C21  C22     0.00   0.0  0
 7VM  CONST_18  C19  C18  C23  C22     0.00   0.0  0
 7VM  CONST_19  C9   C25  C6   C5    180.00   0.0  0
 7VM  CONST_20  C7   N2   C6   C5    180.00   0.0  0
 7VM  CONST_21  C10  C9   C25  C6    180.00   0.0  0
 7VM  CONST_22  C10  C9   C8   C7    180.00   0.0  0
 7VM  CONST_23  C15  C14  C13  C12   180.00   0.0  0
 7VM  CONST_24  C17  C24  C13  C12   180.00   0.0  0
 7VM  CONST_25  O    C17  C24  C13   180.00   0.0  0
 7VM  CONST_26  O    C17  C16  C15   180.00   0.0  0
 7VM  CONST_27  C20  C19  C18  O     180.00   0.0  0
 7VM  CONST_28  C22  C23  C18  O     180.00   0.0  0
 7VM  CONST_29  H21  C25  C6   C5      0.00   0.0  0
 7VM  CONST_30  H5   C7   N2   C6    180.00   0.0  0
 7VM  CONST_31  H6   C8   C7   N2    180.00   0.0  0
 7VM  CONST_32  H13  C15  C14  C13   180.00   0.0  0
 7VM  CONST_33  H14  C24  C13  C14   180.00   0.0  0
 7VM  CONST_34  H20  C16  C15  C14   180.00   0.0  0
 7VM  CONST_35  H12  C14  C13  C24   180.00   0.0  0
 7VM  CONST_36  H18  C20  C19  C18   180.00   0.0  0
 7VM  CONST_37  H16  C22  C23  C18   180.00   0.0  0
 7VM  CONST_38  H19  C19  C18  C23   180.00   0.0  0
 7VM  CONST_39  H17  C21  C22  C23   180.00   0.0  0
 7VM  CONST_40  H15  C23  C22  C21   180.00   0.0  0
 7VM  CONST_41  C13  C12  N3   C10   180.00   0.0  0
 7VM  CONST_42  C13  C12  N3   C11     0.00   0.0  0
 7VM  CONST_43  O1   C12  N3   C10     0.00   0.0  0
 7VM  CONST_44  O1   C12  N3   C11   180.00   0.0  0
 7VM  Var_01    C27  N1   C3   C4    -55.64  30.0  1
 7VM  Var_02    N1   C3   C4   C5     54.20  30.0  1
 7VM  Var_03    N1   C27  C26  C5    -56.73  30.0  1
 7VM  Var_04    C26  C27  N1   C3     57.02  30.0  1
 7VM  Var_05    C19  C18  O    C17    42.76  30.0  2
 7VM  Var_06    C16  C17  O    C18    41.04  30.0  2
 7VM  Var_07    N3   C10  C9   C8    -93.54  30.0  2
 7VM  Var_08    C14  C13  C12  N3    127.27  30.0  2
 7VM  Var_09    C1   C2   N1   C3     77.13  30.0  2
 7VM  Var_10    N    C1   C2   N1   -179.37  30.0  1
 7VM  Var_11    C11  N3   C10  C9     84.42  30.0  2
 7VM  Var_12    C    N    C1   C2   -177.91  30.0  2
 7VM  Var_13    H9   C11  N3   C10   -76.59  30.0  3
 7VM  Var_14    H34  C    N    C1   -175.22  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7VM  chir_01  C5  C4  C6  C26  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7VM  plan-1  C5   0.020
 7VM  plan-1  C6   0.020
 7VM  plan-1  C7   0.020
 7VM  plan-1  C8   0.020
 7VM  plan-1  N2   0.020
 7VM  plan-1  C9   0.020
 7VM  plan-1  C10  0.020
 7VM  plan-1  C25  0.020
 7VM  plan-1  H5   0.020
 7VM  plan-1  H6   0.020
 7VM  plan-1  H21  0.020
 7VM  plan-2  C12  0.020
 7VM  plan-2  C13  0.020
 7VM  plan-2  C14  0.020
 7VM  plan-2  C15  0.020
 7VM  plan-2  C24  0.020
 7VM  plan-2  C17  0.020
 7VM  plan-2  O    0.020
 7VM  plan-2  C16  0.020
 7VM  plan-2  H12  0.020
 7VM  plan-2  H13  0.020
 7VM  plan-2  H14  0.020
 7VM  plan-2  H20  0.020
 7VM  plan-3  O    0.020
 7VM  plan-3  C18  0.020
 7VM  plan-3  C23  0.020
 7VM  plan-3  C22  0.020
 7VM  plan-3  C21  0.020
 7VM  plan-3  C20  0.020
 7VM  plan-3  C19  0.020
 7VM  plan-3  H15  0.020
 7VM  plan-3  H16  0.020
 7VM  plan-3  H17  0.020
 7VM  plan-3  H18  0.020
 7VM  plan-3  H19  0.020
 7VM  plan-4  C10  0.020
 7VM  plan-4  C11  0.020
 7VM  plan-4  C12  0.020
 7VM  plan-4  N3   0.020
 7VM  plan-4  C13  0.020
 7VM  plan-4  O1   0.020

